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Ce3(SmPb2)2

Alexandria ALEX

Alex-ID: agm005691399 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(SmPb2)2
Alex-ID
agm005691399
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.50
ų
Cell a
5.1542
Å
Cell b
6.8905
Å
Cell c
8.7264
Å
α angle
103.96
°
β angle
107.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(SmPb2)2
Ce
3.00 · 33.3%
Sm
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.3689
eV/atom
Corrected total energy
-45.4019
eV
Raw total energy
-45.4019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
21.3869
Total magnetisation
3.4357
μB

Additional Information

Prototype ID

A2B3C4_360_spg12

Decomposition

Sm5Pb4 Ce5Pb4

Computed at

2023-06-26 23:49:57.832993

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691399).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005691399
data_agm005691399
_cell_length_a     5.15416
_cell_length_b     6.89055
_cell_length_c     8.72638
_cell_angle_alpha  103.96092
_cell_angle_beta   107.17675
_cell_angle_gamma  90.00000
_cell_volume       286.49788
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.11288 0.57518 0.22576 1.00000
  Ce2 Ce 0.88712 0.42482 0.77424 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66704 0.08360 0.33408 1.00000
  Sm2 Sm 0.33296 0.91640 0.66592 1.00000
  Pb1 Pb 0.49485 0.71716 0.98971 1.00000
  Pb2 Pb 0.25152 0.30307 0.50305 1.00000
  Pb3 Pb 0.50515 0.28284 0.01029 1.00000
  Pb4 Pb 0.74848 0.69693 0.49695 1.00000
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